Optimised PDB entry 4h49



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 47.440 Åb: 106.490 Åc: 65.880 Å
α: 90.00°β: 94.96°γ: 90.00°
Resolution2.16 Å

Experimental data
ReflectionsAll: 34817Test set: 1741 (5.0%)
Resolution range47.26 Å2.16 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.16700.17410.16140.1597
R-free0.24100.24220.20230.1997
σR-free 0.00580.00480.0048
Z(R-free) -2.292.062.15

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.402-1.393-1.363
2nd generation packing quality1-1.624-1.420-1.420
Ramachandran plot appearance1-0.6240.2060.071
Chi-1/Chi-2 rotamer normality1-1.691-0.906-0.545
Backbone conformation1-0.790-0.830-0.795
Bond length RMS Z-score20.3530.7200.715
Bond angle RMS Z-score20.6240.9020.871
Total number of bumps32057
Unsatisfied H-bond donors/acceptors3545753
LinkLinkLink

1 Higher is better, 2 Should be lower than 1.000, 3 Fewer is better


Density map fit (real-space correlation coefficient)
Significantly improved residues39
Significantly deteriorated residues2
Changes of all residuesPlot

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